Solid electron wavefunction localization vs delocalization

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SUMMARY

The discussion centers on the localization versus delocalization of electron wavefunctions in solids, contrasting valence bond theory, which posits that electrons are localized in molecular orbitals, with band theory, which asserts that electrons are delocalized across the solid. It highlights that the behavior of electrons can depend on the material, specifically referencing carbon diamond as an example where electrons are localized. Furthermore, it establishes that for insulators, the descriptions using delocalized Bloch functions and localized Wannier functions are equivalent, providing a comprehensive understanding of electron behavior in solids.

PREREQUISITES
  • Valence Bond Theory
  • Band Theory
  • Bloch Wavefunctions
  • Wannier Functions
NEXT STEPS
  • Study the implications of Valence Bond Theory in molecular structures
  • Explore Band Theory in different materials, focusing on conductors and insulators
  • Investigate the mathematical formulation of Bloch Wavefunctions
  • Learn about the applications of Wannier Functions in solid-state physics
USEFUL FOR

Physicists, materials scientists, and students studying solid-state physics who seek to understand electron behavior in various materials.

dzyaloshinskii
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In a solid, is electron's wavefunciton confined to a molecular orbital between atoms or is it delocalized and extends over the volume?

According to valence bond theory, electrons are localized in bonds between atoms.

But according to band theory (or Bloch wavefunctions), electrons are delocalized.

If it depends on material, then does it make sense to draw a band diagram for a solid whose electrons are localized to bonds (e.g. carbon diamond)?
 
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